End-to-end differentiable construction of molecular mechanics force fields.
Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Bruce Macdonald HE, Takaba K, Chodera JD.
Wang Y, et al. Among authors: chodera jd.
Chem Sci. 2022 Sep 8;13(41):12016-12033. doi: 10.1039/d2sc02739a. eCollection 2022 Oct 26.
Chem Sci. 2022.
PMID: 36349096
Free PMC article.